(2E)-3-(dimethylamino)-1-(1,3-thiazol-2-yl)but-2-en-1-one

• ChemBase ID: 41786
• Molecular Formular: C9H12N2OS
• Molecular Mass: 196.26938
• Monoisotopic Mass: 196.06703401
• SMILES: C(=C(\N(C)C)/C)/C(=O)c1nccs1
• Canonical SMILES: C/C(=C\C(=O)c1nccs1)/N(C)C
• InChI: InChI=1S/C9H12N2OS/c1-7(11(2)3)6-8(12)9-10-4-5-13-9/h4-6H,1-3H3/b7-6+
• InChIKey: SYZYSQDQMRKJPR-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(dimethylamino)-1-(1,3-thiazol-2-yl)but-2-en-1-one
• IUPAC Traditional name: (2E)-3-(dimethylamino)-1-(1,3-thiazol-2-yl)but-2-en-1-one
• Synonyms: 3-(Dimethylamino)-1-(1,3-thiazol-2-yl)-2-buten-1-one

Database IDs

• MDL Number: MFCD08056641
• PubChem SID: 162046549
• PubChem CID: 18526016

CALCULATED PROPERTIES

• Acid pKa: 15.28048
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.382963
• LogD (pH = 7.4): 0.96783787
• Log P: 0.98389834
• Molar Refractivity: 55.3177 cm^3
• Polarizability: 20.137981 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112 °C; 110-112°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%